<div dir="ltr">Dear Milwa,<div><br></div><div>Erbium has f-electrons and they are very tough in DFT calculations.</div><div><br></div><div>See <a href="http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html">http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html</a></div><div>and</div><div><a href="http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf">http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf</a><br></div><div><br></div><div>You need to switch magnetization on (nspin=2)</div><div>Maybe you need to add U.</div><div>Also you need to control occupations using starting_ns_eigenvalue tag ( <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024</a> )</div><div><br></div><div>For Er, you should use this potential:</div><div><a href="http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml">http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml</a><br></div><div><br></div><div>Good luck</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jun 6, 2015 at 1:22 AM, Winfred Mulwa <span dir="ltr"><<a href="mailto:mulwawinfred@gmail.com" target="_blank">mulwawinfred@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Dear all,<br></div>I am doing the optical properties of TiO2 doped with Erbium, but my scf calculation<br></div>is not converging. Please some body help. Attached is the input file.<br></div>Kind regards<span class="HOEnZb"><font color="#888888"><br><div><div><div><div><div><div dir="ltr"><div>Mulwa Winfred.<br>D Phil Student, Computational Material Science Group,<br>University of the Free State - QwaQwa,<br></div>South Africa.<br></div></div>
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